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Showing NP-Card for Cornoside (NP0046873)

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Record Information
Version2.0
Created at2022-03-17 20:30:56 UTC
Updated at2022-03-17 20:30:56 UTC
NP-MRD IDNP0046873
Secondary Accession NumbersNone
Natural Product Identification
Common NameCornoside
Description Cornoside is found in Abeliophyllum distichum, Abeliophyllum distichum Nakai, Digitalis purpurea , Digitalis thapsi , Eurya japonica, Forsythia europaea, Forsythia europaea Degen & Baldacci, Forsythia koreana, Forsythia koreana (Rehd.) Nakai, Forsythia suspensa, Forsythia suspensa (Thunb.) Vahl. , Isoplexis chalcantha, Isoplexis sceptrum, Millingtonia hortensis, Parahancornia fasciculata and Polypremum procumbens.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046873 (Cornoside)


  Mrv0541 02241221132D          

 22 23  0  0  1  0            999 V2000
    1.8661   -3.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -3.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951   -3.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951   -3.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -4.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -5.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933   -2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305   -1.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -0.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803    0.0940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2930    0.8224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7302    1.5221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5547    1.4933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9420    0.7649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5048    0.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7665    0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538    0.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9919    2.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    2.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685    0.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679   -2.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 14 19  1  1  0  0  0
 13 20  1  6  0  0  0
 12 21  1  1  0  0  0
  3 22  1  0  0  0  0
M  END
Download

3D MOL for NP0046873 (Cornoside)

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3D SDF for NP0046873 (Cornoside)

  Mrv0541 02241221132D          

 22 23  0  0  1  0            999 V2000
    1.8661   -3.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661   -3.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -2.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951   -3.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951   -3.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -4.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -5.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933   -2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305   -1.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -0.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6803    0.0940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2930    0.8224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7302    1.5221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5547    1.4933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9420    0.7649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5048    0.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7665    0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1538    0.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9919    2.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429    2.2505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685    0.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9679   -2.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 14 19  1  1  0  0  0
 13 20  1  6  0  0  0
 12 21  1  1  0  0  0
  3 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046873

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@@H]1O[C@H](OCCC2(O)C=CC(=O)C=C2)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h1-4,9-13,15,17-20H,5-7H2/t9-,10-,11+,12-,13-/m0/s1

> <INCHI_KEY>
VTVARPTUBCBNJX-WJTVCTBASA-N

> <FORMULA>
C14H20O8

> <MOLECULAR_WEIGHT>
316.3038

> <EXACT_MASS>
316.115817616

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
30.38747566248566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-4-(2-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-2.068271568

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.124585589922198

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20144012081371

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083410603933

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
75.2561

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-4-(2-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0046873 (Cornoside)
Download
PDB for NP0046873 (Cornoside)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.483  -7.466   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.483  -5.926   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.817  -5.156   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.151  -5.926   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.151  -7.466   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.817  -8.236   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.817  -9.776   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       4.094  -3.796   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.910  -2.490   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.187  -1.130   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.003   0.175   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.280   1.535   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.096   2.841   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.635   2.787   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.358   1.428   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.542   0.122   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.897   1.374   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.620   0.014   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.452   4.093   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.373   4.201   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.741   1.589   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.540  -3.796   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8   22                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13   21                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   11                                                       
CONECT   17   15   18                                                       
CONECT   18   17                                                            
CONECT   19   14                                                            
CONECT   20   13                                                            
CONECT   21   12                                                            
CONECT   22    3                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

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3D PDB for NP0046873 (Cornoside)
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SMILES for NP0046873 (Cornoside)
OC[C@@H]1O[C@H](OCCC2(O)C=CC(=O)C=C2)[C@@H](O)[C@H](O)[C@H]1O
Download
INCHI for NP0046873 (Cornoside)
InChI=1S/C14H20O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h1-4,9-13,15,17-20H,5-7H2/t9-,10-,11+,12-,13-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC14H20O8
Average Mass316.3038 Da
Monoisotopic Mass316.11582 Da
IUPAC Name4-hydroxy-4-(2-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one
Traditional Name4-hydroxy-4-(2-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}ethyl)cyclohexa-2,5-dien-1-one
CAS Registry NumberNot Available
SMILES
OC[C@@H]1O[C@H](OCCC2(O)C=CC(=O)C=C2)[C@@H](O)[C@H](O)[C@H]1O
InChI Identifier
InChI=1S/C14H20O8/c15-7-9-10(17)11(18)12(19)13(22-9)21-6-5-14(20)3-1-8(16)2-4-14/h1-4,9-13,15,17-20H,5-7H2/t9-,10-,11+,12-,13-/m0/s1
InChI KeyVTVARPTUBCBNJX-WJTVCTBASA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Abeliophyllum distichumLOTUS Database
Abeliophyllum distichum NakaiPlant
Digitalis purpureaPlant
Digitalis thapsiPlant
Eurya japonicaLOTUS Database
Forsythia europaeaLOTUS Database
Forsythia europaea Degen & BaldacciPlant
Forsythia koreanaLOTUS Database
Forsythia koreana (Rehd.) NakaiPlant
Forsythia suspensaLOTUS Database
Forsythia suspensa (Thunb.) Vahl.Plant
Isoplexis chalcanthaPlant
Isoplexis sceptrumPlant
Millingtonia hortensisLOTUS Database
Olea europaeaFooDB
Parahancornia fasciculataLOTUS Database
Polypremum procumbensLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentO-glycosyl compounds  
Alternative Parents
Substituents
  • Hexose monosaccharide
    • 

  • O-glycosyl compound
    • 

  • Monosaccharide
    • 

  • Oxane
    • 

  • Tertiary alcohol
    • 

  • Ketone
    • 

  • Secondary alcohol
    • 

  • Cyclic ketone
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Acetal
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-1.5ALOGPS
logP-2.1ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)12.2ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area136.68 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity75.26 m³·mol⁻¹ChemAxon
Polarizability30.39 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB006306  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3084796  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available